bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate

C24H51BO3 — CID 99771040

IUPACbis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
SMILESCCCCCC[C@@H](C)OB(O[C@H](C)CCCCCC)O[C@@H](C)CCCCCC
InChIInChI=1S/C24H51BO3/c1-7-10-13-16-19-22(4)26-25(27-23(5)20-17-14-11-8-2)28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyCNZRYPUWXCLTAW-SMIHKQSGSA-N
MW398.48 g/mol
LogP8.10
Rot. Bonds21

About bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate

bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate (PubChem CID 99771040) has the molecular formula C24H51BO3 and a molecular weight of 398.48 g/mol. Its IUPAC name is bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate.

Molecular Properties

Compound Namebis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
PubChem CID99771040
Molecular FormulaC24H51BO3
Molecular Weight398.48 g/mol
Exact Mass398.39
IUPAC Namebis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
SMILESCCCCCC[C@@H](C)OB(O[C@H](C)CCCCCC)O[C@@H](C)CCCCCC
InChIInChI=1S/C24H51BO3/c1-7-10-13-16-19-22(4)26-25(27-23(5)20-17-14-11-8-2)28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyCNZRYPUWXCLTAW-SMIHKQSGSA-N
XLogP8.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

octan-2-yl dioctan-2-yloxy borate
CID 141414381
O-hexadecan-2-ylhydroxylamine
CID 18799052
tetradecan-2-yloxysilane
CID 173015270
2-ethoxytridecane
CID 54143367
di(undecan-2-yloxy)silane
CID 123423274
1-octan-2-yloxydecane
CID 86220707
di(decan-2-yloxy)silane
CID 123195552
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
hexan-2-yloxyboronic acid
CID 159771152
9,10-dioctylhexacosane
CID 21470284

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate?
The IUPAC name of bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate (CID 99771040) is bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate.
What is the SMILES notation for bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate?
The canonical SMILES for bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate is CCCCCC[C@@H](C)OB(O[C@H](C)CCCCCC)O[C@@H](C)CCCCCC.
What is the InChIKey of bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate?
The InChIKey is CNZRYPUWXCLTAW-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H51BO3/c1-7-10-13-16-19-22(4)26-25(27-23(5)20-17-14-11-8-2)28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1.
What are the key properties of bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate?
bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate has a molecular weight of 398.48 g/mol, XLogP of 8.10, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate is sourced from PubChem (CID 99771040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).